4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one

C20H18ClFO4S — CID 18385917

IUPAC4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C20H18ClFO4S/c1-4-20(2)19(23)17(13-9-14(21)11-15(22)10-13)18(26-20)12-5-7-16(8-6-12)27(3,24)25/h5-11H,4H2,1-3H3
InChIKeyYXEBHRCPJDPGCM-UHFFFAOYSA-N
MW408.88 g/mol
LogP4.52
Rot. Bonds4

About 4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one

4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 18385917) has the molecular formula C20H18ClFO4S and a molecular weight of 408.88 g/mol. Its IUPAC name is 4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID18385917
Molecular FormulaC20H18ClFO4S
Molecular Weight408.88 g/mol
Exact Mass408.06
IUPAC Name4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C20H18ClFO4S/c1-4-20(2)19(23)17(13-9-14(21)11-15(22)10-13)18(26-20)12-5-7-16(8-6-12)27(3,24)25/h5-11H,4H2,1-3H3
InChIKeyYXEBHRCPJDPGCM-UHFFFAOYSA-N
XLogP4.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385743
4-(3-acetyl-4-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385869
4-(3-acetyl-4-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386079
2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385609
4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386002
5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one
CID 142769918
3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 16666105
4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385593
4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386117
2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one
CID 18385934
4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385679
4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385757

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 18385917) is 4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one is CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(F)cc(Cl)c2)C1=O.
What is the InChIKey of 4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is YXEBHRCPJDPGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFO4S/c1-4-20(2)19(23)17(13-9-14(21)11-15(22)10-13)18(26-20)12-5-7-16(8-6-12)27(3,24)25/h5-11H,4H2,1-3H3.
What are the key properties of 4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 408.88 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 18385917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).